SEQ2FUN

BioLiP

PDB CCD ID: A1A2S
Number of entries in BioLiP: 4
Chemical formula: C23 H27 Cl N6 S
InChI: InChI=1S/C23H27ClN6S/c24-17-3-1-2-16(11-17)18-10-14(4-7-19(18)25)12-27-22-26-9-8-21(29-22)30-23-28-13-20(31-23)15-5-6-15/h1-3,8-9,11,13-15,18-19H,4-7,10,12,25H2,(H2,26,27,28,29,30)/t14-,18-,19+/m1/s1
InChIKey: RPZYQSABIKMHOM-ZMYBRWDISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@@H](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[C@@H]1c5cccc(Cl)c5
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@H]2C[C@@H](CC[C@@H]2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5
CACTVS 3.385N[CH]1CC[CH](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[CH]1c5cccc(Cl)c5
ACDLabs 12.01Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C2CC(CCC2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5
Name:N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).